Structure Database (LMSD)
Common Name
3alpha,7alpha,24-trihydroxy-5alpha-cholestan-26-oic acid
Systematic Name
3α,7α,24-trihydroxy-5α-cholestan-26-oic acid
Synonyms
LM ID
LMST04030187
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Active
3D model of 3alpha,7alpha,24-trihydroxy-5alpha-cholestan-26-oic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Reference
Bile salts of vertebrates:
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246
structural variation and possible evolutionary significance
Alan F. Hofmann, Lee R. Hagey, and Matthew D. Krasowski
J. Lipid Res. 2010 51:(2) 226-246
String Representations
InChiKey (Click to copy)
MCVJTZAENNGXTM-BVGYEHLVSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(5-8-22(29)16(2)25(31)32)19-6-7-20-24-21(10-12-27(19,20)4)26(3)11-9-18(28)13-17(26)14-23(24)30/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17-,18-,19-,20+,21+,22?,23-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)C(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
467.53
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
5.33
Molar Refractivity
125.35
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Created at
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Updated at
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